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Sm2ZnNi3P4

Alexandria ALEX

Alex-ID: agm004531258 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Sm2ZnNi3P4
Alex-ID
agm004531258
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
154.26
ų
Cell a
4.0492
Å
Cell b
4.0492
Å
Cell c
9.4081
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2ZnNi3P4
Sm
2.00 · 20.0%
Zn
1.00 · 10.0%
Ni
3.00 · 30.0%
P
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0647
eV/atom
Formation energy
-0.8718
eV/atom
Corrected total energy
-58.4347
eV
Raw total energy
-58.4347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7385
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_52_spg115

Decomposition

Zn11Ni2 Sm(NiP)2 Sm(ZnP)3 SmP

Computed at

2022-06-21 20:12:27.801446

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004531258).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm004531258
data_agm004531258
_cell_length_a     4.04925
_cell_length_b     4.04925
_cell_length_c     9.40809
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       154.25872
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sm1 Sm 0.50000 0.00000 0.23974 1.00000
  Sm2 Sm 0.00000 0.50000 0.76026 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.88829 1.00000
  Ni3 Ni 0.00000 0.50000 0.11171 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.00000 0.00000 0.00000 1.00000
  P3 P 0.50000 0.00000 0.64322 1.00000
  P4 P 0.00000 0.50000 0.35678 1.00000
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